methyl 4-[3-(azepan-1-yl)propylsulfamoylmethyl]benzoate

C18H28N2O4S — CID 92675005

IUPACmethyl 4-[3-(azepan-1-yl)propylsulfamoylmethyl]benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)NCCCN2CCCCCC2)cc1
InChIInChI=1S/C18H28N2O4S/c1-24-18(21)17-9-7-16(8-10-17)15-25(22,23)19-11-6-14-20-12-4-2-3-5-13-20/h7-10,19H,2-6,11-15H2,1H3
InChIKeyMOCCZRNRJXUTEG-UHFFFAOYSA-N
MW368.50 g/mol
LogP2.16
Rot. Bonds8

About methyl 4-[3-(azepan-1-yl)propylsulfamoylmethyl]benzoate

methyl 4-[3-(azepan-1-yl)propylsulfamoylmethyl]benzoate (PubChem CID 92675005) has the molecular formula C18H28N2O4S and a molecular weight of 368.50 g/mol. Its IUPAC name is methyl 4-[3-(azepan-1-yl)propylsulfamoylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(azepan-1-yl)propylsulfamoylmethyl]benzoate
PubChem CID92675005
Molecular FormulaC18H28N2O4S
Molecular Weight368.50 g/mol
Exact Mass368.18
IUPAC Namemethyl 4-[3-(azepan-1-yl)propylsulfamoylmethyl]benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)NCCCN2CCCCCC2)cc1
InChIInChI=1S/C18H28N2O4S/c1-24-18(21)17-9-7-16(8-10-17)15-25(22,23)19-11-6-14-20-12-4-2-3-5-13-20/h7-10,19H,2-6,11-15H2,1H3
InChIKeyMOCCZRNRJXUTEG-UHFFFAOYSA-N
XLogP2.16
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[3-(4-phenylpiperazin-1-yl)propylsulfamoylmethyl]benzoate
CID 140904101
methyl 4-(3-pyrrolidin-1-ylpropyl)benzoate
CID 10658147
methyl 4-[3-(2-ethylpiperidin-1-yl)propylsulfamoylmethyl]benzoate
CID 43885410
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
methyl 4-[[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide
CID 111162280
methyl 4-(2-cyclopentylsulfanylethylsulfamoylmethyl)benzoate
CID 100751712
methyl 6-(3-piperidin-1-ylpropoxy)naphthalene-2-carboxylate
CID 58933893
methyl 4-[[4-(4-methylpiperazin-1-yl)phenyl]methylsulfamoylmethyl]benzoate
CID 99972348
methyl 3-(3-piperidin-1-ylpropylcarbamoyl)benzoate
CID 11702224
4-(piperidin-1-ylsulfonylmethyl)-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 28566921
methyl 4-[[(2R)-2-hydroxypropyl]sulfamoylmethyl]benzoate
CID 83030316
methyl 3-(2-piperazin-1-ylethylsulfamoylmethyl)benzoate
CID 119966716

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(azepan-1-yl)propylsulfamoylmethyl]benzoate?
The IUPAC name of methyl 4-[3-(azepan-1-yl)propylsulfamoylmethyl]benzoate (CID 92675005) is methyl 4-[3-(azepan-1-yl)propylsulfamoylmethyl]benzoate.
What is the SMILES notation for methyl 4-[3-(azepan-1-yl)propylsulfamoylmethyl]benzoate?
The canonical SMILES for methyl 4-[3-(azepan-1-yl)propylsulfamoylmethyl]benzoate is COC(=O)c1ccc(CS(=O)(=O)NCCCN2CCCCCC2)cc1.
What is the InChIKey of methyl 4-[3-(azepan-1-yl)propylsulfamoylmethyl]benzoate?
The InChIKey is MOCCZRNRJXUTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4S/c1-24-18(21)17-9-7-16(8-10-17)15-25(22,23)19-11-6-14-20-12-4-2-3-5-13-20/h7-10,19H,2-6,11-15H2,1H3.
What are the key properties of methyl 4-[3-(azepan-1-yl)propylsulfamoylmethyl]benzoate?
methyl 4-[3-(azepan-1-yl)propylsulfamoylmethyl]benzoate has a molecular weight of 368.50 g/mol, XLogP of 2.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(azepan-1-yl)propylsulfamoylmethyl]benzoate is sourced from PubChem (CID 92675005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).